MMsINC Database Search


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MMsINC code: MMs02625404

Type: Neutral
Formula: C₁₆H₁₀ClF₃N₂O

SMILES:

Clc1cc2c(N(CC(F)(F)F)C(=O)N=C2c2ccccc2)cc1

InChI:

InChI=1/C16H10ClF3N2O/c17-11-6-7-13-12(8-11)14(10-4-2-1-3-5-10)21-15(23)22(13)9-16(18,19)20/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3127 kcal/mol

Physical Properties
Molecular Weight: 338.716 g/mol	logS: -5.67064	SlogP: 5.0996	Reactive groups: 0

Topological Properties
Globularity: 0.0507503	Sterimol/B1: 2.94012	Sterimol/B2: 3.00618	Sterimol/B3: 4.15458
Sterimol/B4: 7.01042	Sterimol/L: 14.4865

Surface and Volume Properties
Accessible surface: 500.516	Positive charged surface: 194.766	Negative charged surface: 305.75	Volume: 272.5
Hydrophobic surface: 354.582	Hydrophilic surface: 145.934

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.